1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(5-chloro-2-methoxyphenyl)thiourea

C17H23ClN2OS — CID 19651473

IUPAC1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(5-chloro-2-methoxyphenyl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NC(C)C1CC2CCC1C2
InChIInChI=1S/C17H23ClN2OS/c1-10(14-8-11-3-4-12(14)7-11)19-17(22)20-15-9-13(18)5-6-16(15)21-2/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H2,19,20,22)
InChIKeyJGYMDFVAMCEZMA-UHFFFAOYSA-N
MW338.90 g/mol
LogP4.46
Rot. Bonds4

About 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(5-chloro-2-methoxyphenyl)thiourea

1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(5-chloro-2-methoxyphenyl)thiourea (PubChem CID 19651473) has the molecular formula C17H23ClN2OS and a molecular weight of 338.90 g/mol. Its IUPAC name is 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(5-chloro-2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(5-chloro-2-methoxyphenyl)thiourea
PubChem CID19651473
Molecular FormulaC17H23ClN2OS
Molecular Weight338.90 g/mol
Exact Mass338.12
IUPAC Name1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(5-chloro-2-methoxyphenyl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NC(C)C1CC2CCC1C2
InChIInChI=1S/C17H23ClN2OS/c1-10(14-8-11-3-4-12(14)7-11)19-17(22)20-15-9-13(18)5-6-16(15)21-2/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H2,19,20,22)
InChIKeyJGYMDFVAMCEZMA-UHFFFAOYSA-N
XLogP4.46
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.90
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 19651469
N'-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-(2,5-dimethoxyphenyl)oxamide
CID 108512002
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,4-dimethylphenyl)thiourea
CID 19651465
2-bicyclo[2.2.1]heptanyl-(5-chloro-2-methoxyphenyl)methanol
CID 113383462
2-[3-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4,5-trioxoimidazolidin-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 98600066
1-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-methoxyphenyl)urea
CID 98159873
1-(5-chloro-2-methoxyphenyl)-3-pentan-2-ylthiourea
CID 19652321
2-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 104546461
(2R)-N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2,4-dichlorophenoxy)propanamide
CID 98193770
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 7741033
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2,4-dichlorophenoxy)acetamide
CID 98408205
N-[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 897091

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(5-chloro-2-methoxyphenyl)thiourea?
The IUPAC name of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(5-chloro-2-methoxyphenyl)thiourea (CID 19651473) is 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(5-chloro-2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(5-chloro-2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(5-chloro-2-methoxyphenyl)thiourea is COc1ccc(Cl)cc1NC(=S)NC(C)C1CC2CCC1C2.
What is the InChIKey of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(5-chloro-2-methoxyphenyl)thiourea?
The InChIKey is JGYMDFVAMCEZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2OS/c1-10(14-8-11-3-4-12(14)7-11)19-17(22)20-15-9-13(18)5-6-16(15)21-2/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(5-chloro-2-methoxyphenyl)thiourea?
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(5-chloro-2-methoxyphenyl)thiourea has a molecular weight of 338.90 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(5-chloro-2-methoxyphenyl)thiourea is sourced from PubChem (CID 19651473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).